Pestalotioprolide H

Details

• Internal ID: 92c6ee00-d705-4458-a10c-02e165e52634
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (6Z,8E,10R,14S)-10-methoxy-14-methyl-1-oxacyclotetradeca-6,8-diene-2,5-dione
• InChI: InChI=1S/C15H22O4/c1-12-6-5-9-14(18-2)8-4-3-7-13(16)10-11-15(17)19-12/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3/b7-3-,8-4+/t12-,14-/m0/s1
• InChI Key: NISDWZQHEBJHTR-LOYJTWOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL3936686

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.7915	79.15%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6681	66.81%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5284	52.84%
P-glycoprotein inhibitior	-	0.8759	87.59%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	+	0.5347	53.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.8737	87.37%
CYP2C9 inhibition	-	0.9397	93.97%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	-	0.6455	64.55%
CYP2C8 inhibition	-	0.8785	87.85%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Non-required	0.7364	73.64%
Eye corrosion	-	0.8463	84.63%
Eye irritation	-	0.7621	76.21%
Skin irritation	-	0.6866	68.66%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6913	69.13%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4651	46.51%
Acute Oral Toxicity (c)	III	0.6987	69.87%
Estrogen receptor binding	-	0.7074	70.74%
Androgen receptor binding	-	0.7737	77.37%
Thyroid receptor binding	-	0.7820	78.20%
Glucocorticoid receptor binding	+	0.5421	54.21%
Aromatase binding	-	0.6114	61.14%
PPAR gamma	-	0.6617	66.17%
Honey bee toxicity	-	0.8272	82.72%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8330	83.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.33%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.14%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.64%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.68%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.11%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.83%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.59%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134148698
• LOTUS: LTS0005190
• wikiData: Q105179976